30-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 21 21 44 45 245 (6D, 7F) 6-31G(d,p) 57 57 C1[X(C13H7N)] C1[X(C13H7N)] 170.14579999999998 3 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;-1.1211,-.7376,-.008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/acridine-H2.d3.q3.m2.gjf-175892/Gau-23331.inp" -scrdir="/temporal/zghida/acridine-H2.d3.q3.m2.gjf-175892/" chk=acridine-H2.d3.q3.m2.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 acridine-H2.d3.q3.m2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 2 13 14 3 15 11 21 5 9 21 6 16 7 17 8 18 9 10 11 19 12 13 20 1.3646 1.4258 1.1 1.4328 1.1005 1.4287 1.3991 1.4328 1.4288 1.3991 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.3991 1.3991 1.101 1.4328 1.3647 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 13 1 1 3 2 2 11 5 5 9 4 4 6 5 5 7 6 6 8 7 4 4 8 9 9 11 3 3 10 11 11 13 1 3 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 21 13 14 14 3 15 15 11 21 21 9 21 21 6 16 16 7 17 17 8 18 18 9 8 10 10 11 19 19 10 12 12 13 20 20 12 4 120.4489 120.9732 118.5779 120.7675 121.1578 118.0746 118.7822 121.7035 119.5142 118.7901 121.7006 119.5092 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 118.7868 119.5145 121.6986 120.9759 119.499 119.5251 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 120.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 14 14 2 14 1 1 15 15 2 2 21 21 2 11 9 9 21 21 5 5 21 21 5 9 4 4 16 16 5 5 17 17 6 18 7 7 4 4 8 8 9 9 19 19 3 3 10 10 11 20 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 2 2 2 2 13 13 3 3 3 3 11 11 11 11 21 21 5 5 5 5 9 9 9 9 21 21 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 3 15 3 15 12 12 11 21 11 21 10 12 10 12 4 4 6 16 6 16 8 10 8 10 3 3 7 17 7 17 8 18 8 18 9 9 4 10 11 19 11 19 3 12 3 12 13 20 13 20 1 1 -0.1018 -179.9786 179.9569 0.0801 0.078 -179.9793 0.065 -179.9865 179.9455 -0.106 -179.9353 -0.0041 0.115 -179.9538 179.9003 -0.1515 -0.2525 179.9308 179.7643 -0.0524 0.1839 -179.9227 -179.8326 0.0609 -179.9531 0.0639 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 -179.9728 -0.0283 -179.9193 -0.0966 179.9991 179.7937 -0.1107 0.0089 -179.9202 179.9133 -0.0159 -0.0189 179.9695 179.9107 -0.1009 -0.0166 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 245 A 245 A 441 245 738.8638012919 21 1.00e+00 60 F Berny optimization. local minimum Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.01681 0.01688 0.01696 0.01750 0.01784 0.01812 0.01922 0.01941 0.01995 0.01996 0.02023 0.02087 0.02100 0.02114 0.02172 0.02228 0.02323 0.02356 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.22082 0.22375 0.23225 0.23359 0.23606 0.24614 0.24905 0.25000 0.25000 0.33577 0.33629 0.33629 0.33632 0.33681 0.33683 0.33683 0.35916 0.38369 0.38761 0.38962 0.40250 0.40752 0.41175 0.41415 0.42364 0.44937 0.45767 0.45768 0.49915 0.50114 0.51314 0.51380 Linear search R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.57881 2.69428 2.07872 2.70761 2.07960 2.69991 2.64397 2.70768 2.70000 2.64391 2.57876 2.07956 2.69438 2.07869 2.57875 2.07869 2.70768 2.64390 2.64399 2.08050 2.70759 2.57884 2.07961 2.10223 2.11138 2.06958 2.10779 2.11460 2.06079 2.07314 2.12413 2.08592 2.07328 2.12408 2.08583 2.10772 2.06091 2.11455 2.10219 2.11114 2.06985 2.10221 2.06931 2.11167 2.10775 2.07322 2.08592 2.12404 2.11143 2.08565 2.08611 2.08584 2.07336 2.12399 2.10773 2.06076 2.11469 2.10211 2.11143 -0.00178 -3.14122 3.14084 0.00140 0.00136 -3.14123 0.00113 -3.14136 3.14064 -0.00185 -3.14046 -0.00007 0.00201 -3.14079 3.13985 -0.00265 -0.00441 3.14038 3.13748 -0.00091 0.00321 -3.14024 -3.13867 0.00106 -3.14077 0.00112 0.00280 -3.13904 3.14110 -0.00075 0.00002 3.14001 -3.14132 -0.00134 -0.00117 -3.14112 -0.00049 -3.14018 -0.00169 3.14158 3.13799 -0.00193 0.00016 -3.14020 3.14008 -0.00028 -0.00033 3.14106 3.14003 -0.00176 -0.00029 3.14151 0.04556 -0.02926 -0.00493 0.01008 -0.00579 0.01111 -0.05007 0.00432 0.01751 -0.05200 0.04085 -0.00574 -0.00579 -0.00514 0.00390 -0.00143 -0.02745 0.01721 0.00561 -0.00752 0.00382 0.02995 -0.00362 -0.01786 0.00639 0.01147 -0.00331 -0.00110 0.00441 0.01009 -0.01023 0.00014 0.00704 0.00064 -0.00768 -0.00042 0.00114 -0.00072 -0.00210 0.00423 -0.00213 -0.02820 0.01197 0.01623 0.05467 -0.03099 -0.00138 0.03237 -0.01432 0.00640 0.00792 -0.00434 -0.00478 0.00912 -0.01163 0.00653 0.00509 0.02749 0.02758 0.00005 -0.00000 0.00001 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00003 -0.00000 0.00001 0.00003 0.00009 -0.00002 0.00008 -0.00002 -0.00007 -0.00001 -0.00006 -0.00000 -0.00001 -0.00002 -0.00008 -0.00008 0.00003 0.00003 -0.00002 0.00004 -0.00002 0.00004 0.00004 -0.00002 0.00002 0.00000 0.00006 -0.00001 0.00005 -0.00001 -0.00003 -0.00005 0.00004 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06237 -0.04798 -0.00981 0.01732 -0.01154 0.01776 -0.07965 0.00816 0.02843 -0.08226 0.05700 -0.01144 -0.00840 -0.01023 0.00466 -0.00285 -0.04847 0.02963 0.01168 -0.01502 0.00575 0.04044 -0.00722 -0.04715 0.01435 0.03280 -0.00622 -0.00690 0.01312 0.02948 -0.02396 -0.00552 0.02099 0.00302 -0.02400 0.00557 0.00060 -0.00617 0.00143 0.01084 -0.01227 -0.07754 0.03103 0.04651 0.13601 -0.08646 0.00581 0.08065 -0.02689 0.01068 0.01621 -0.00476 -0.01582 0.02058 -0.03315 0.01919 0.01396 0.07286 0.05535 0.00048 -0.00007 0.00012 -0.00043 -0.00034 0.00000 -0.00030 -0.00018 0.00021 0.00033 -0.00017 0.00009 -0.00028 -0.00002 0.00026 0.00041 0.00093 -0.00006 0.00078 -0.00022 -0.00073 -0.00037 -0.00057 -0.00022 -0.00001 -0.00017 -0.00064 -0.00064 0.00040 0.00039 -0.00011 0.00042 -0.00011 0.00042 0.00035 -0.00017 0.00011 -0.00016 0.00046 -0.00017 0.00065 0.00001 -0.00021 -0.00045 0.00042 0.00018 -0.00001 -0.00003 0.00024 0.00022 0.00009 0.00011 0.06224 -0.04788 -0.00981 0.01709 -0.01154 0.01775 -0.07953 0.00747 0.02811 -0.08222 0.05654 -0.01144 -0.00819 -0.01023 0.00536 -0.00285 -0.04795 0.02951 0.01165 -0.01502 0.00589 0.04066 -0.00722 -0.04722 0.01439 0.03283 -0.00661 -0.00671 0.01332 0.02907 -0.02384 -0.00523 0.02000 0.00362 -0.02363 0.00428 0.00125 -0.00552 0.00106 0.01103 -0.01208 -0.07671 0.03061 0.04610 0.13752 -0.08614 0.00541 0.08073 -0.02716 0.01082 0.01634 -0.00483 -0.01577 0.02059 -0.03278 0.01901 0.01378 0.07331 0.05543 0.00047 -0.00008 0.00012 -0.00043 -0.00034 -0.00000 -0.00031 -0.00019 0.00020 0.00033 -0.00016 0.00009 -0.00027 -0.00002 0.00027 0.00041 0.00094 -0.00005 0.00078 -0.00021 -0.00072 -0.00038 -0.00056 -0.00022 -0.00001 -0.00018 -0.00062 -0.00063 0.00041 0.00040 -0.00010 0.00041 -0.00009 0.00042 0.00034 -0.00017 0.00010 -0.00016 0.00046 -0.00017 0.00065 0.00002 -0.00020 -0.00044 0.00042 0.00018 -0.00000 -0.00002 0.00024 0.00022 0.00009 0.00012 2.64104 2.64640 2.06891 2.72470 2.06806 2.71767 2.56445 2.71514 2.72811 2.56169 2.63530 2.06812 2.68619 2.06846 2.58411 2.07584 2.65973 2.67341 2.65564 2.06549 2.71349 2.61950 2.07239 2.05501 2.12577 2.10241 2.10118 2.10790 2.07411 2.10221 2.10029 2.08069 2.09328 2.12770 2.06220 2.11200 2.06215 2.10903 2.10325 2.12217 2.05777 2.02550 2.09992 2.15776 2.24526 1.98708 2.09133 2.20477 2.08427 2.09647 2.10245 2.08101 2.05760 2.14458 2.07495 2.07977 2.12847 2.17542 2.16686 -0.00131 -3.14130 3.14096 0.00097 0.00103 -3.14123 0.00082 -3.14154 3.14084 -0.00152 -3.14062 0.00002 0.00174 -3.14081 3.14012 -0.00223 -0.00346 3.14033 3.13826 -0.00113 0.00249 -3.14063 -3.13923 0.00084 -3.14078 0.00094 0.00218 -3.13968 3.14151 -0.00035 -0.00008 3.14042 -3.14141 -0.00092 -0.00083 -3.14129 -0.00039 -3.14035 -0.00123 3.14141 3.13864 -0.00191 -0.00005 -3.14064 3.14050 -0.00009 -0.00033 3.14104 3.14027 -0.00154 -0.00019 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.054670 0.014019 0.165534 0.052806 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.851310e-02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;21;14;15;16;17;18;19;20/rA:21nC0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0N0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;1.5573,-.4403,.0066;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-3.1018,2.6314,-.0244;-.9815,3.8782,-.0208;-1.1211,-.7376,-.008; 0.000000 1.364646 0.000000 2.432210 1.432804 0.000000 4.867377 3.754853 2.435168 0.000000 6.162073 4.946686 3.754872 1.432841 0.000000 7.299544 6.162013 4.867338 2.432174 1.364623 0.000000 7.437418 6.478764 5.072250 2.820023 2.422192 1.425805 0.000000 6.478743 5.688385 4.255772 2.462948 2.808827 2.422199 1.364618 0.000000 5.072225 4.255736 2.823311 1.428777 2.462990 2.820069 2.432188 1.432841 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4567 1.1732 0.0106 1.8704 64.3150 -30.7178 -72.8908 -2.2758 -0.0104 -0.0078 77.4128 -17.6200 -59.7929 -2.2758 -0.0104 -0.0078 -58.0394 6.4368 0.0035 1.6011 -21.1275 0.4298 0.7598 -1.3508 -0.0047 -0.1607 -609.2988 -411.6979 -69.4475 -95.9544 -0.4537 15.6461 -0.0752 0.0002 0.0001 -263.5733 -477.3107 -117.5777 -0.0475 0.0268 0.0575 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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